@MOLECULE n-(6-oxo-6,7-dihydro-1h-purin-2-yl)-l-alanine 16 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.0310 -1.7513 0.6357 C.1 1 UNL1 0.6531 2 N -1.2171 1.8970 -0.7437 N.pl3 1 UNL1 -0.0484 3 C -2.4263 1.6464 -0.7928 C.3 1 UNL1 -0.3490 4 C -3.7338 1.5666 -0.9368 C.3 1 UNL1 0.4680 5 O -4.1703 -1.8421 0.3970 O.2 1 UNL1 -0.3192 6 O -1.8867 -1.6476 0.8533 O.2 1 UNL1 -0.3339 7 N 3.4053 -0.7124 0.2660 N.2 1 UNL1 -0.2532 8 C 3.3848 -1.2912 -1.0618 C.2 1 UNL1 0.4223 9 N 2.3773 -1.1225 -1.8434 N.2 1 UNL1 -0.3731 10 C 1.5062 -0.2758 -1.0480 C.2 1 UNL1 0.2882 11 N 0.3945 0.2793 -1.3292 N.2 1 UNL1 -0.3575 12 C -0.1742 1.0914 -0.2708 C.1 1 UNL1 0.4774 13 N 0.3006 1.2488 0.9303 N.am 1 UNL1 -0.5430 14 C 1.5399 0.7056 1.3630 C.2 1 UNL1 0.5487 15 C 2.2684 -0.1029 0.3331 C.3 1 UNL1 -0.0435 16 O 1.9514 0.9049 2.4661 O.2 1 UNL1 -0.2367 @BOND 1 9 8 1 2 9 10 2 3 11 10 1 4 11 12 2 5 8 7 2 6 10 15 1 7 4 3 1 8 3 2 1 9 2 12 1 10 12 13 2 11 7 15 1 12 15 14 1 13 5 1 2 14 1 6 2 15 13 14 1 16 14 16 2